Acetic acid-2-¹³C - ≥99 atom% 13C , CAS No.1563-80-0

CAS: 1563-80-0 Cat. No.: A473846 분자식: 2H4O2 EC 번호: 686-077-7

GRADE & PURITY ≥99 atom% 13C

Synonyms

Acetic acid-2-13C, 99 atom % 13C | Acetic acid-2-13C | Acetic-2-13C acid (6CI,8CI,9CI) | Glacial acetic acid-2-13C | J-009298 | MFCD00074856

Storage

Room temperature

Specifications

동의어

Acetic acid-2-13C, 99 atom % 13C | Acetic acid-2-13C | Acetic-2-13C acid (6CI,8CI,9CI) | Glacial acetic acid-2-13C | J-009298 | MFCD00074856

사양 및 순도

≥99 atom% 13C

보관 조건

Room temperature

순수함

≥99 atom% 13C

이름과 식별자

정식 스마일

CC(=O)O

IUPAC Name

acetic acid

InChIKey

QTBSBXVTEAMEQO-OUBTZVSYSA-N

INCHI

1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1

이성체 SMILES

[13CH3]C(=O)O

Reaxy-Rn

506007

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506007&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 61.045 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 61.0245 Da
• Monoisotopic Mass: 61.0245 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 31.000
• Isotope Atom Count: 1
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1